(2S)-2-(2,4-dimethyl-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-pyridin-4-ylacetamide

C30H33N7O3 — CID 1154107

About (2S)-2-(2,4-dimethyl-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-pyridin-4-ylacetamide

(2S)-2-(2,4-dimethyl-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-pyridin-4-ylacetamide (PubChem CID 1154107) has the molecular formula C30H33N7O3 and a molecular weight of 539.64 g/mol. Its IUPAC name is (2S)-2-(2,4-dimethyl-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-pyridin-4-ylacetamide.

Molecular Properties

• Compound Name: (2S)-2-(2,4-dimethyl-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-pyridin-4-ylacetamide
• PubChem CID: 1154107
• Molecular Formula: C30H33N7O3
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.26
• IUPAC Name: (2S)-2-(2,4-dimethyl-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-pyridin-4-ylacetamide
• SMILES: Cc1ccc(-c2nnn(CC(=O)N(c3ccc(C)cc3C)[C@H](C(=O)NC[C@@H]3CCCO3)c3ccncc3)n2)cc1
• InChI: InChI=1S/C30H33N7O3/c1-20-6-9-24(10-7-20)29-33-35-36(34-29)19-27(38)37(26-11-8-21(2)17-22(26)3)28(23-12-14-31-15-13-23)30(39)32-18-25-5-4-16-40-25/h6-15,17,25,28H,4-5,16,18-19H2,1-3H3,(H,32,39)/t25-,28-/m0/s1
• InChIKey: HHDINHAYVMNNTK-LSYYVWMOSA-N
• XLogP: 3.73
• TPSA: 115.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,4-dimethyl-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-pyridin-4-ylacetamide?

The IUPAC name of (2S)-2-(2,4-dimethyl-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-pyridin-4-ylacetamide (CID 1154107) is (2S)-2-(2,4-dimethyl-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-pyridin-4-ylacetamide.

What is the SMILES notation for (2S)-2-(2,4-dimethyl-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-pyridin-4-ylacetamide?

The canonical SMILES for (2S)-2-(2,4-dimethyl-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-pyridin-4-ylacetamide is Cc1ccc(-c2nnn(CC(=O)N(c3ccc(C)cc3C)[C@H](C(=O)NC[C@@H]3CCCO3)c3ccncc3)n2)cc1.

What is the InChIKey of (2S)-2-(2,4-dimethyl-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-pyridin-4-ylacetamide?

The InChIKey is HHDINHAYVMNNTK-LSYYVWMOSA-N. The full InChI is InChI=1S/C30H33N7O3/c1-20-6-9-24(10-7-20)29-33-35-36(34-29)19-27(38)37(26-11-8-21(2)17-22(26)3)28(23-12-14-31-15-13-23)30(39)32-18-25-5-4-16-40-25/h6-15,17,25,28H,4-5,16,18-19H2,1-3H3,(H,32,39)/t25-,28-/m0/s1.

What are the key properties of (2S)-2-(2,4-dimethyl-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-pyridin-4-ylacetamide?

(2S)-2-(2,4-dimethyl-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-pyridin-4-ylacetamide has a molecular weight of 539.64 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(2,4-dimethyl-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-pyridin-4-ylacetamide is sourced from PubChem (CID 1154107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).